N-[[3-fluoro-4-[2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

C32H28FN5O2S2 — CID 16717918

About N-[[3-fluoro-4-[2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide

N-[[3-fluoro-4-[2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (PubChem CID 16717918) has the molecular formula C32H28FN5O2S2 and a molecular weight of 597.74 g/mol. Its IUPAC name is N-[[3-fluoro-4-[2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• PubChem CID: 16717918
• Molecular Formula: C32H28FN5O2S2
• Molecular Weight: 597.74 g/mol
• Exact Mass: 597.17
• IUPAC Name: N-[[3-fluoro-4-[2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCCC5)cn4)sc23)c(F)c1
• InChI: InChI=1S/C32H28FN5O2S2/c33-24-17-23(36-32(41)37-30(39)16-21-6-2-1-3-7-21)9-11-27(24)40-28-12-13-34-26-18-29(42-31(26)28)25-10-8-22(19-35-25)20-38-14-4-5-15-38/h1-3,6-13,17-19H,4-5,14-16,20H2,(H2,36,37,39,41)
• InChIKey: MGGXYJBGJQWZDF-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.74
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The IUPAC name of N-[[3-fluoro-4-[2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide (CID 16717918) is N-[[3-fluoro-4-[2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide.

What is the SMILES notation for N-[[3-fluoro-4-[2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The canonical SMILES for N-[[3-fluoro-4-[2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCCC5)cn4)sc23)c(F)c1.

What is the InChIKey of N-[[3-fluoro-4-[2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

The InChIKey is MGGXYJBGJQWZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O2S2/c33-24-17-23(36-32(41)37-30(39)16-21-6-2-1-3-7-21)9-11-27(24)40-28-12-13-34-26-18-29(42-31(26)28)25-10-8-22(19-35-25)20-38-14-4-5-15-38/h1-3,6-13,17-19H,4-5,14-16,20H2,(H2,36,37,39,41).

What are the key properties of N-[[3-fluoro-4-[2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide?

N-[[3-fluoro-4-[2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide has a molecular weight of 597.74 g/mol, XLogP of 6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[2-[5-(pyrrolidin-1-ylmethyl)-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 16717918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).